7-Methyl-4-(1-methylethyl)-1-naphthalenecarboxaldehyde

Details

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Internal ID 67dda534-2290-4af4-b6e0-477a234daa2c
Taxonomy Benzenoids > Naphthalenes
IUPAC Name 7-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
SMILES (Canonical) CC1=CC2=C(C=CC(=C2C=C1)C(C)C)C=O
SMILES (Isomeric) CC1=CC2=C(C=CC(=C2C=C1)C(C)C)C=O
InChI InChI=1S/C15H16O/c1-10(2)13-7-5-12(9-16)15-8-11(3)4-6-14(13)15/h4-10H,1-3H3
InChI Key XVHGJTDQNOOHIK-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H16O
Molecular Weight 212.29 g/mol
Exact Mass 212.120115130 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.08
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-Methyl-4-(1-methylethyl)-1-naphthalenecarboxaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.9234 92.34%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Lysosomes 0.5516 55.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8575 85.75%
OATP1B3 inhibitior + 0.9598 95.98%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.5382 53.82%
P-glycoprotein inhibitior - 0.9490 94.90%
P-glycoprotein substrate - 0.9051 90.51%
CYP3A4 substrate - 0.6068 60.68%
CYP2C9 substrate - 0.7828 78.28%
CYP2D6 substrate - 0.7391 73.91%
CYP3A4 inhibition - 0.9326 93.26%
CYP2C9 inhibition - 0.9424 94.24%
CYP2C19 inhibition - 0.8777 87.77%
CYP2D6 inhibition - 0.9129 91.29%
CYP1A2 inhibition + 0.6900 69.00%
CYP2C8 inhibition - 0.8815 88.15%
CYP inhibitory promiscuity - 0.6273 62.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.5220 52.20%
Eye corrosion - 0.7573 75.73%
Eye irritation + 0.7203 72.03%
Skin irritation - 0.5207 52.07%
Skin corrosion - 0.9664 96.64%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6446 64.46%
Micronuclear - 0.7558 75.58%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation + 0.8362 83.62%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity - 0.8222 82.22%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity + 0.5220 52.20%
Acute Oral Toxicity (c) III 0.8725 87.25%
Estrogen receptor binding - 0.7201 72.01%
Androgen receptor binding + 0.6433 64.33%
Thyroid receptor binding - 0.6622 66.22%
Glucocorticoid receptor binding - 0.6557 65.57%
Aromatase binding - 0.5479 54.79%
PPAR gamma - 0.6332 63.32%
Honey bee toxicity - 0.8902 89.02%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9751 97.51%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.61% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.94% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.45% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 88.69% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.32% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.30% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.83% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.13% 89.00%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 83.06% 98.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.73% 90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Helichrysum ambiguum

Cross-Links

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PubChem 129682214
LOTUS LTS0252992
wikiData Q105342882